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- Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids
- Ahmed, Alauddin; Sadus, Richard J.
- Molecular dynamics simulations are reported for the solid-liquid coexistence properties of n-6 Lennard-Jones fluids, where n = 12, 11, 10, 9, 8, and 7. The complete phase behavior for these systems has been obtained by combining these data with vapor-liquid simulations. The influence of n on the solid-liquid coexistence region is compared using relative density difference and miscibility gap calculations. Analytical expressions for the coexistence pressure, liquid, and solid densities as a function of temperature have been determined, which accurately reproduce the molecular simulation data. The triple point temperature, pressure, and liquid and solid densities are estimated. The triple point temperature and pressure scale with respect to 1/n, resulting in simple linear relationships that can be used to determine the pressure and temperature for the limiting ∞-6 Lennard-Jones potential. The simulation data are used to obtain parameters for the Raveche, Mountain, and Streett and Lindemann melting rules, which indicate that they are obeyed by the n-6 Lennard Jones potentials. In contrast, it is demonstrated that the Hansen-Verlet freezing rule is not valid for n-6 Lennard-Jones potentials.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Journal of Chemical Physics, Vol. 131, no. 17 (Nov 2009)
- Publication year
- FOR Code(s)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0306 Physical Chemistry (Incl. Structural)
- Critical points; Lennard-Jones potential; Liquid theory; Melting; Molecular dynamics method; Solubility
- American Institute of Physics
- Publisher URL
- Copyright © 2009 American Institute of Physics. Published version of the paper reproduced here for noncommercial use only with the kind permission of the publisher.
- Full text
- Peer reviewed